# ##################################################################################################
#  Disclaimer                                                                                      #
#  This file is a python3 translation of AutoDockTools (v.1.5.7)                                   #
#  Modifications made by Valdes-Tresanco MS (https://github.com/Valdes-Tresanco-MS)                #
#  Tested by Valdes-Tresanco-MS and Valdes-Tresanco ME                                             #
#  There is no guarantee that it works like the original distribution,                             #
#  but feel free to tell us if you get any difference to correct the code.                         #
#                                                                                                  #
#  Please use this cite the original reference.                                                    #
#  If you think my work helps you, just keep this note intact on your program.                     #
#                                                                                                  #
#  Modification date: 4/7/20 5:48                                                                  #
#                                                                                                  #
# ##################################################################################################

allnt_dat = {
    "TYR": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O']],
            "INTX,KFORM": ['INT', '1'],
            "HD2": {'torsion': 180.0, 'tree': 'E', 'NC': 18, 'NB': 21, 'NA': 23, 'I': 24, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.064, 'type': 'HC'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "OH": {'torsion': 180.0, 'tree': 'S', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 120.0, 'blen': 1.36,
                   'charge': -0.528, 'type': 'OH'},
            "HD1": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.064, 'type': 'HC'},
            "HE1": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 17, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.102, 'type': 'HC'},
            "HE2": {'torsion': 180.0, 'tree': 'E', 'NC': 16, 'NB': 18, 'NA': 21, 'I': 22, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.102, 'type': 'HC'},
            "CD2": {'torsion': 0.0, 'tree': 'S', 'NC': 16, 'NB': 18, 'NA': 21, 'I': 23, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.002, 'type': 'CA'},
            "NAMRES": 'TYROSINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'CD1', 'HD1', 'CE1', 'HE1',
                           'CZ', 'OH', 'HH', 'CE2', 'HE2', 'CD2', 'HD2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CE1": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 16, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.264, 'type': 'CA'},
            "CD1": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.002, 'type': 'CA'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "HH": {'torsion': 0.0, 'tree': 'E', 'NC': 16, 'NB': 18, 'NA': 19, 'I': 20, 'angle': 113.0, 'blen': 0.96,
                   'charge': 0.334, 'type': 'HO'},
            "CZ": {'torsion': 0.0, 'tree': 'B', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 18, 'angle': 120.0, 'blen': 1.4,
                   'charge': 0.462, 'type': 'C'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 25, 'I': 26, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.51,
                   'charge': -0.03, 'type': 'CA'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CE2": {'torsion': 0.0, 'tree': 'B', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 21, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.264, 'type': 'CA'},
            "loopList": [['CG', 'CD2']],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 25, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "ASN": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "ND2": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 116.6, 'blen': 1.335,
                    'charge': -0.867, 'type': 'N'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O'], ['CB', 'ND2', 'CG', 'OD1'], ['CG', 'HD21', 'ND2', 'HD22']],
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "NAMRES": 'ASPARAGINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'OD1', 'ND2', 'HD21', 'HD22',
                           'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 18, 'I': 19, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 111.1, 'blen': 1.522,
                   'charge': 0.675, 'type': 'C'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "OD1": {'torsion': 0.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.47, 'type': 'O'},
            "HD21": {'torsion': 180.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 15, 'I': 16, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.086, 'type': 'CT'},
            "HD22": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 15, 'I': 17, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 18, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "CYS": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'SG', 'HSG', 'LP1', 'LP2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "SG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 116.0, 'blen': 1.81,
                   'charge': 0.827, 'type': 'SH'},
            "LP1": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.481, 'type': 'LP'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 17, 'I': 18, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "INTX,KFORM": ['INT', '1'],
            "LP2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 16, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.481, 'type': 'LP'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.06, 'type': 'CT'},
            "HSG": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 96.0, 'blen': 1.33,
                    'charge': 0.135, 'type': 'HS'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 17, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "NAMRES": 'CYSTEINE',
            },
    "ARG": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.056, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.056, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O'], ['NE', 'NH1', 'CZ', 'NH2'], ['CD', 'CZ', 'NE', 'HE'],
                           ['CZ', 'HH12', 'NH1', 'HH11'], ['CZ', 'HH22', 'NH2', 'HH21']],
            "HH11": {'torsion': 0.0, 'tree': 'E', 'NC': 19, 'NB': 21, 'NA': 22, 'I': 23, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.361, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HH21": {'torsion': 0.0, 'tree': 'E', 'NC': 19, 'NB': 21, 'NA': 25, 'I': 26, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.361, 'type': 'H3'},
            "HH22": {'torsion': 180.0, 'tree': 'E', 'NC': 19, 'NB': 21, 'NA': 25, 'I': 27, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.361, 'type': 'H3'},
            "INTX,KFORM": ['INT', '1'],
            "NE": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 19, 'angle': 111.0, 'blen': 1.48,
                   'charge': -0.324, 'type': 'N2'},
            "HG2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.074, 'type': 'HC'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HD2": {'torsion': 300.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 17, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.133, 'type': 'HC'},
            "HD3": {'torsion': 60.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 18, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.133, 'type': 'HC'},
            "NAMRES": 'ARGININE',
            "HE": {'torsion': 0.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 20, 'angle': 118.5, 'blen': 1.01,
                   'charge': 0.269, 'type': 'H3'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'HG2', 'HG3', 'CD', 'HD2',
                           'HD3', 'NE', 'HE', 'CZ', 'NH1', 'HH11', 'HH12', 'NH2', 'HH21', 'HH22', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "NH2": {'torsion': 180.0, 'tree': 'B', 'NC': 16, 'NB': 19, 'NA': 21, 'I': 25, 'angle': 118.0, 'blen': 1.33,
                    'charge': -0.624, 'type': 'N2'},
            "HG3": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.074, 'type': 'HC'},
            "NH1": {'torsion': 0.0, 'tree': 'B', 'NC': 16, 'NB': 19, 'NA': 21, 'I': 22, 'angle': 122.0, 'blen': 1.33,
                    'charge': -0.624, 'type': 'N2'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "CZ": {'torsion': 180.0, 'tree': 'B', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 21, 'angle': 123.0, 'blen': 1.33,
                   'charge': 0.76, 'type': 'CA'},
            "CD": {'torsion': 180.0, 'tree': '3', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 16, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.228, 'type': 'CT'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 28, 'I': 29, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.103, 'type': 'CT'},
            "HH12": {'torsion': 180.0, 'tree': 'E', 'NC': 19, 'NB': 21, 'NA': 22, 'I': 24, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.361, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.08, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 28, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "LEU": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.033, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.033, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O']],
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "NAMRES": 'LEUCINE',
            "HG": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.031, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'HG', 'CD1', 'HD11', 'HD12',
                           'HD13', 'CD2', 'HD21', 'HD22', 'HD23', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HD11": {'torsion': 60.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 15, 'I': 16, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.034, 'type': 'HC'},
            "HD12": {'torsion': 180.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 15, 'I': 17, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.034, 'type': 'HC'},
            "HD13": {'torsion': 300.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 15, 'I': 18, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.034, 'type': 'HC'},
            "CD2": {'torsion': 180.0, 'tree': '3', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 19, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.107, 'type': 'CT'},
            "CD1": {'torsion': 60.0, 'tree': '3', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.107, 'type': 'CT'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 23, 'I': 24, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.01, 'type': 'CT'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.061, 'type': 'CT'},
            "HD21": {'torsion': 60.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 19, 'I': 20, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.034, 'type': 'HC'},
            "HD23": {'torsion': 300.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 19, 'I': 22, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.034, 'type': 'HC'},
            "HD22": {'torsion': 180.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 19, 'I': 21, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.034, 'type': 'HC'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 23, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "HID": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "NE2": {'torsion': 0.0, 'tree': 'S', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 18, 'angle': 109.0, 'blen': 1.31,
                    'charge': -0.502, 'type': 'NB'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "ND1": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 122.0, 'blen': 1.39,
                    'charge': -0.146, 'type': 'NA'},
            "impropTors": [['CA', '+M', 'C', 'O'], ['CG', 'CE1', 'ND1', 'HD1']],
            "CE1": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 16, 'angle': 108.0, 'blen': 1.32,
                    'charge': 0.241, 'type': 'CR'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HD1": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 126.0, 'blen': 1.01,
                    'charge': 0.228, 'type': 'H'},
            "NAMRES": 'HISTIDINE DELTAH',
            "HE": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 17, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.036, 'type': 'HC'},
            "HD": {'torsion': 180.0, 'tree': 'E', 'NC': 16, 'NB': 18, 'NA': 19, 'I': 20, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.018, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'ND1', 'HD1', 'CE1', 'HE',
                           'NE2', 'CD2', 'HD', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CD2": {'torsion': 0.0, 'tree': 'S', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 110.0, 'blen': 1.36,
                    'charge': 0.195, 'type': 'CV'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 21, 'I': 22, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 115.0, 'blen': 1.51,
                   'charge': -0.032, 'type': 'CC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "loopList": [['CG', 'CD2']],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 21, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "HIE": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "NE2": {'torsion': 0.0, 'tree': 'B', 'NC': 13, 'NB': 14, 'NA': 15, 'I': 17, 'angle': 109.0, 'blen': 1.31,
                    'charge': -0.146, 'type': 'NA'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "ND1": {'torsion': 180.0, 'tree': 'S', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 122.0, 'blen': 1.39,
                    'charge': -0.502, 'type': 'NB'},
            "impropTors": [['CA', '+M', 'C', 'O'], ['CE1', 'CD2', 'NE2', 'HE2']],
            "CE1": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 108.0, 'blen': 1.32,
                    'charge': 0.241, 'type': 'CR'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HE2": {'torsion': 180.0, 'tree': 'E', 'NC': 14, 'NB': 15, 'NA': 17, 'I': 18, 'angle': 125.0, 'blen': 1.01,
                    'charge': 0.228, 'type': 'H'},
            "NAMRES": 'HISTIDINE EPSILONH',
            "HE": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 14, 'NA': 15, 'I': 16, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.036, 'type': 'HC'},
            "HD": {'torsion': 180.0, 'tree': 'E', 'NC': 15, 'NB': 17, 'NA': 19, 'I': 20, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.114, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'ND1', 'CE1', 'HE', 'NE2',
                           'HE2', 'CD2', 'HD', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CD2": {'torsion': 0.0, 'tree': 'S', 'NC': 14, 'NB': 15, 'NA': 17, 'I': 19, 'angle': 110.0, 'blen': 1.36,
                    'charge': -0.184, 'type': 'CW'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 21, 'I': 22, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.251, 'type': 'CC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "loopList": [['CG', 'CD2']],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 21, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "MET": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.027, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.027, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 23, 'I': 24, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "SD": {'torsion': 180.0, 'tree': '3', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 16, 'angle': 110.0, 'blen': 1.81,
                   'charge': 0.737, 'type': 'S'},
            "LP1": {'torsion': 60.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 17, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.381, 'type': 'LP'},
            "HG3": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0652, 'type': 'HC'},
            "HG2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0652, 'type': 'HC'},
            "INTX,KFORM": ['INT', '1'],
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HE3": {'torsion': 300.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 22, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0652, 'type': 'HC'},
            "HE2": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 21, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0652, 'type': 'HC'},
            "HE1": {'torsion': 60.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 20, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0652, 'type': 'HC'},
            "NAMRES": 'METHIONINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'HG2', 'HG3', 'SD', 'LP1',
                           'LP2', 'CE', 'HE1', 'HE2', 'HE3', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "CE": {'torsion': 180.0, 'tree': '3', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 19, 'angle': 100.0, 'blen': 1.78,
                   'charge': -0.134, 'type': 'CT'},
            "CG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.054, 'type': 'CT'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.151, 'type': 'CT'},
            "LP2": {'torsion': 300.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 18, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.381, 'type': 'LP'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 23, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "IDBGEN,IREST,ITYPF": ['1', '1', '200'],
    "ALA": {"HB2": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB1', 'HB2', 'HB3', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HB1": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 14, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 14, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "NAMRES": 'ALANINE',
            },
    "PHE": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O']],
            "INTX,KFORM": ['INT', '1'],
            "HD2": {'torsion': 180.0, 'tree': 'E', 'NC': 18, 'NB': 20, 'NA': 22, 'I': 23, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.058, 'type': 'HC'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HD1": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.058, 'type': 'HC'},
            "HE1": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 17, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.063, 'type': 'HC'},
            "HE2": {'torsion': 180.0, 'tree': 'E', 'NC': 16, 'NB': 18, 'NA': 20, 'I': 21, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.063, 'type': 'HC'},
            "CD2": {'torsion': 0.0, 'tree': 'S', 'NC': 16, 'NB': 18, 'NA': 20, 'I': 22, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.069, 'type': 'CA'},
            "NAMRES": 'PHENYLALANINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'CD1', 'HD1', 'CE1', 'HE1',
                           'CZ', 'HZ', 'CE2', 'HE2', 'CD2', 'HD2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CE1": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 16, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.059, 'type': 'CA'},
            "CD1": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.069, 'type': 'CA'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "CZ": {'torsion': 0.0, 'tree': 'B', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 18, 'angle': 120.0, 'blen': 1.4,
                   'charge': -0.065, 'type': 'CA'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 24, 'I': 25, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.055, 'type': 'CA'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CE2": {'torsion': 0.0, 'tree': 'B', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 20, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.059, 'type': 'CA'},
            "loopList": [['CG', 'CD2']],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 24, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "HZ": {'torsion': 180.0, 'tree': 'E', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.062, 'type': 'HC'},
            },
    "CYX": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0495, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.0495, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'SG', 'LP1', 'LP2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "SG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 116.0, 'blen': 1.81,
                   'charge': 0.824, 'type': 'S'},
            "LP1": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.4045, 'type': 'LP'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 16, 'I': 17, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "INTX,KFORM": ['INT', '1'],
            "LP2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.4045, 'type': 'LP'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 16, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "NAMRES": 'CYSTINE(S-S BRIDGE)',
            },
    "PRO": {"HB2": {'torsion': 136.3, 'tree': 'E', 'NC': 7, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.1, 'type': 'HC'},
            "HB3": {'torsion': 256.3, 'tree': 'E', 'NC': 7, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.1, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O'], ['-M', 'CA', 'N', 'CD']],
            "INTX,KFORM": ['INT', '1'],
            "HG3": {'torsion': 98.0, 'tree': 'E', 'NC': 4, 'NB': 7, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.1, 'type': 'HC'},
            "HG2": {'torsion': 218.0, 'tree': 'E', 'NC': 4, 'NB': 7, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.1, 'type': 'HC'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "loopList": [['CB', 'CA']],
            "HD2": {'torsion': 80.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 7, 'I': 8, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.1, 'type': 'HC'},
            "HD3": {'torsion': 320.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 7, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.1, 'type': 'HC'},
            "NAMRES": 'PROLINE',
            "atNameList": ['N', 'H2', 'H3', 'CD', 'HD2', 'HD3', 'CG', 'HG2', 'HG3', 'CB', 'HB2', 'HB3', 'CA', 'HA', 'C',
                           'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HA": {'torsion': 81.1, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 16, 'I': 17, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.1, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.202, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.5, 'type': 'O'},
            "CG": {'torsion': 200.1, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 7, 'I': 10, 'angle': 103.2, 'blen': 1.5,
                   'charge': -0.121, 'type': 'CT'},
            "CA": {'torsion': 175.2, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 16, 'angle': 120.6, 'blen': 1.451,
                   'charge': 0.1, 'type': 'CT'},
            "CB": {'torsion': 338.3, 'tree': 'B', 'NC': 4, 'NB': 7, 'NA': 10, 'I': 13, 'angle': 106.0, 'blen': 1.51,
                   'charge': -0.115, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 0.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 16, 'I': 18, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.526, 'type': 'C'},
            "CD": {'torsion': 356.1, 'tree': '3', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 126.1, 'blen': 1.458,
                   'charge': -0.012, 'type': 'CT'},
            },
    "LYS": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O']],
            "HZ2": {'torsion': 180.0, 'tree': 'E', 'NC': 16, 'NB': 19, 'NA': 22, 'I': 24, 'angle': 109.47, 'blen': 1.01,
                    'charge': 0.294, 'type': 'H3'},
            "HZ3": {'torsion': 300.0, 'tree': 'E', 'NC': 16, 'NB': 19, 'NA': 22, 'I': 25, 'angle': 109.47, 'blen': 1.01,
                    'charge': 0.294, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HZ1": {'torsion': 60.0, 'tree': 'E', 'NC': 16, 'NB': 19, 'NA': 22, 'I': 23, 'angle': 109.47, 'blen': 1.01,
                    'charge': 0.294, 'type': 'H3'},
            "NZ": {'torsion': 180.0, 'tree': '3', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 22, 'angle': 109.47, 'blen': 1.47,
                   'charge': -0.138, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 26, 'I': 27, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "INTX,KFORM": ['INT', '1'],
            "HG3": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.116, 'type': 'HC'},
            "HG2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.116, 'type': 'HC'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HE3": {'torsion': 60.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 21, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.098, 'type': 'HC'},
            "HE2": {'torsion': 300.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 19, 'I': 20, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.098, 'type': 'HC'},
            "HD2": {'torsion': 300.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 17, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.122, 'type': 'HC'},
            "HD3": {'torsion': 60.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 18, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.122, 'type': 'HC'},
            "NAMRES": 'LYSINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'HG2', 'HG3', 'CD', 'HD2',
                           'HD3', 'CE', 'HE2', 'HE3', 'NZ', 'HZ1', 'HZ2', 'HZ3', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "CD": {'torsion': 180.0, 'tree': '3', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 16, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.18, 'type': 'CT'},
            "CE": {'torsion': 180.0, 'tree': '3', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 19, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.038, 'type': 'CT'},
            "CG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.16, 'type': 'CT'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 26, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "NAMDBF": 'db4.dat',
    "SER": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.119, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.119, 'type': 'HC'},
            "HG": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.47, 'blen': 0.96,
                   'charge': 0.31, 'type': 'HO'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'OG', 'HG', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 15, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            "OG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.43,
                   'charge': -0.55, 'type': 'OH'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.018, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 15, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "NAMRES": 'SERINE',
            },
    "ASP": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.071, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.071, 'type': 'HC'},
            "OD1": {'torsion': 90.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.721, 'type': 'O2'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'OD1', 'OD2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 16, 'I': 17, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "impropTors": [['CA', '+M', 'C', 'O'], ['CB', 'OD1', 'CG', 'OD2']],
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.527,
                   'charge': 0.714, 'type': 'C'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "OD2": {'torsion': 270.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.721, 'type': 'O2'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.398, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 16, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "NAMRES": 'ASPARTIC ACID',
            },
    "GLN": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "NE2": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 18, 'angle': 116.6, 'blen': 1.335,
                    'charge': -0.867, 'type': 'N'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O'], ['CG', 'NE2', 'CD', 'OE1'], ['CD', 'HE21', 'NE2', 'HE22']],
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "INTX,KFORM": ['INT', '1'],
            "HG3": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.057, 'type': 'HC'},
            "HG2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.057, 'type': 'HC'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "NAMRES": 'GLUTAMINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'HG2', 'HG3', 'CD', 'OE1',
                           'NE2', 'HE21', 'HE22', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HE21": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "HE22": {'torsion': 0.0, 'tree': 'E', 'NC': 13, 'NB': 16, 'NA': 18, 'I': 20, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "CD": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 16, 'angle': 111.1, 'blen': 1.522,
                   'charge': 0.675, 'type': 'C'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 21, 'I': 22, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.102, 'type': 'CT'},
            "OE1": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 17, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.47, 'type': 'O'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 21, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "GLU": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.092, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.092, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O'], ['CG', 'OE1', 'CD', 'OE2']],
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "INTX,KFORM": ['INT', '1'],
            "HG3": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.071, 'type': 'HC'},
            "HG2": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.071, 'type': 'HC'},
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "OE2": {'torsion': 270.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 18, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.721, 'type': 'O2'},
            "NAMRES": 'GLUTAMIC ACID',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'HG2', 'HG3', 'CD', 'OE1',
                           'OE2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "CD": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 16, 'angle': 109.47, 'blen': 1.527,
                   'charge': 0.714, 'type': 'C'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 19, 'I': 20, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 109.47, 'blen': 1.51,
                   'charge': -0.398, 'type': 'CT'},
            "OE1": {'torsion': 90.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 16, 'I': 17, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.721, 'type': 'O2'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.184, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 19, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "TRP": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.038, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "HZ2": {'torsion': 0.0, 'tree': 'E', 'NC': 16, 'NB': 18, 'NA': 19, 'I': 20, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.084, 'type': 'HC'},
            "HZ3": {'torsion': 180.0, 'tree': 'E', 'NC': 19, 'NB': 21, 'NA': 23, 'I': 24, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.057, 'type': 'HC'},
            "impropTors": [['CA', '+M', 'C', 'O'], ['CD1', 'CE2', 'NE1', 'HE1'], ['CE2', 'CH2', 'CZ2', 'HZ2'],
                           ['CZ2', 'CZ3', 'CH2', 'HH2'], ['CH2', 'CE3', 'CZ3', 'HZ3'], ['CZ3', 'CD2', 'CE3', 'HE3']],
            "CH2": {'torsion': 180.0, 'tree': 'B', 'NC': 16, 'NB': 18, 'NA': 19, 'I': 21, 'angle': 116.0, 'blen': 1.39,
                    'charge': -0.077, 'type': 'CA'},
            "CZ3": {'torsion': 0.0, 'tree': 'B', 'NC': 18, 'NB': 19, 'NA': 21, 'I': 23, 'angle': 121.0, 'blen': 1.35,
                    'charge': -0.066, 'type': 'CA'},
            "NE1": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 16, 'angle': 107.0, 'blen': 1.43,
                    'charge': -0.352, 'type': 'NA'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HE3": {'torsion': 180.0, 'tree': 'E', 'NC': 21, 'NB': 23, 'NA': 25, 'I': 26, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.086, 'type': 'HC'},
            "loopList": [['CG', 'CD2'], ['CE2', 'CD2']],
            "HE1": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 17, 'angle': 125.5, 'blen': 1.01,
                    'charge': 0.271, 'type': 'H'},
            "NAMRES": 'TRYPTOPHAN',
            "CD1": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 127.0, 'blen': 1.34,
                    'charge': 0.044, 'type': 'CW'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'CD1', 'HD', 'NE1', 'HE1',
                           'CE2', 'CZ2', 'HZ2', 'CH2', 'HH2', 'CZ3', 'HZ3', 'CE3', 'HE3', 'CD2', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 21, 'NB': 23, 'NA': 25, 'I': 27, 'angle': 117.0, 'blen': 1.4,
                    'charge': 0.146, 'type': 'CB'},
            "CE2": {'torsion': 0.0, 'tree': 'S', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 18, 'angle': 109.0, 'blen': 1.31,
                    'charge': 0.154, 'type': 'CN'},
            "CE3": {'torsion': 0.0, 'tree': 'B', 'NC': 19, 'NB': 21, 'NA': 23, 'I': 25, 'angle': 122.0, 'blen': 1.41,
                    'charge': -0.173, 'type': 'CA'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "HD": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.093, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 28, 'I': 29, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 115.0, 'blen': 1.51,
                   'charge': -0.135, 'type': 'C*'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "CZ2": {'torsion': 180.0, 'tree': 'B', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 128.0, 'blen': 1.4,
                    'charge': -0.168, 'type': 'CA'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 28, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "HH2": {'torsion': 180.0, 'tree': 'E', 'NC': 18, 'NB': 19, 'NA': 21, 'I': 22, 'angle': 120.0, 'blen': 1.09,
                    'charge': 0.074, 'type': 'HC'},
            },
    "GLY": {"HA3": {'torsion': 60.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.032, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA2', 'HA3', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HA2": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.032, 'type': 'HC'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 11, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 11, 'angle': 110.4, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "NAMRES": 'GLYCINE',
            },
    "THR": {"HG22": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.065, 'type': 'HC'},
            "HG23": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.065, 'type': 'HC'},
            "HG21": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 13, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.065, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HG1": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 17, 'angle': 109.47, 'blen': 0.96,
                    'charge': 0.31, 'type': 'HO'},
            "INTX,KFORM": ['INT', '1'],
            "CG2": {'torsion': 300.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.191, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "NAMRES": 'THREONINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB', 'CG2', 'HG21', 'HG22', 'HG23', 'OG1', 'HG1',
                           'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HB": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.082, 'type': 'HC'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 18, 'I': 19, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "OG1": {'torsion': 60.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 16, 'angle': 109.47, 'blen': 1.43,
                    'charge': -0.55, 'type': 'OH'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.17, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 18, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            },
    "HIP": {"HB2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.086, 'type': 'HC'},
            "HB3": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.5, 'blen': 1.09,
                    'charge': 0.086, 'type': 'HC'},
            "NE2": {'torsion': 0.0, 'tree': 'B', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 18, 'angle': 109.0, 'blen': 1.31,
                    'charge': -0.058, 'type': 'NA'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "ND1": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 10, 'NA': 13, 'I': 14, 'angle': 122.0, 'blen': 1.39,
                    'charge': -0.058, 'type': 'NA'},
            "impropTors": [['CA', '+M', 'C', 'O'], ['CG', 'CE1', 'ND1', 'HD1'], ['CE1', 'CD2', 'NE2', 'HE2']],
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HD1": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 126.0, 'blen': 1.01,
                    'charge': 0.306, 'type': 'H'},
            "HE2": {'torsion': 180.0, 'tree': 'E', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 19, 'angle': 125.0, 'blen': 1.01,
                    'charge': 0.306, 'type': 'H'},
            "CD2": {'torsion': 0.0, 'tree': 'S', 'NC': 14, 'NB': 16, 'NA': 18, 'I': 20, 'angle': 110.0, 'blen': 1.36,
                    'charge': -0.037, 'type': 'CW'},
            "NAMRES": 'HISTIDINE PLUS',
            "HE": {'torsion': 180.0, 'tree': 'E', 'NC': 13, 'NB': 14, 'NA': 16, 'I': 17, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.158, 'type': 'HC'},
            "HD": {'torsion': 180.0, 'tree': 'E', 'NC': 16, 'NB': 18, 'NA': 20, 'I': 21, 'angle': 120.0, 'blen': 1.09,
                   'charge': 0.153, 'type': 'HC'},
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB2', 'HB3', 'CG', 'ND1', 'HD1', 'CE1', 'HE',
                           'NE2', 'HE2', 'CD2', 'HD', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CE1": {'torsion': 180.0, 'tree': 'B', 'NC': 10, 'NB': 13, 'NA': 14, 'I': 16, 'angle': 108.0, 'blen': 1.32,
                    'charge': 0.114, 'type': 'CR'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 22, 'I': 23, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 13, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.058, 'type': 'CC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.098, 'type': 'CT'},
            "loopList": [['CG', 'CD2']],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 22, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "VAL": {"HG22": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 18, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.031, 'type': 'HC'},
            "HG23": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 19, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.031, 'type': 'HC'},
            "HG21": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 17, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.031, 'type': 'HC'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "impropTors": [['CA', '+M', 'C', 'O']],
            "HG13": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.031, 'type': 'HC'},
            "HG12": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.031, 'type': 'HC'},
            "HG11": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 13, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.031, 'type': 'HC'},
            "INTX,KFORM": ['INT', '1'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CG1": {'torsion': 60.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.091, 'type': 'CT'},
            "NAMRES": 'VALINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB', 'CG1', 'HG11', 'HG12', 'HG13', 'CG2', 'HG21',
                           'HG22', 'HG23', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HB": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.024, 'type': 'HC'},
            "CG2": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 16, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.091, 'type': 'CT'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 20, 'I': 21, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.012, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 20, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            },
    "ILE": {"HG22": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 14, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.029, 'type': 'HC'},
            "HG23": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 15, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.029, 'type': 'HC'},
            "HG21": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 12, 'I': 13, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.029, 'type': 'HC'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 23, 'I': 24, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.504, 'type': 'O'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'NOMI', 'DU', 'BEG'],
            "H1": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "HG13": {'torsion': 300.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 18, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.027, 'type': 'HC'},
            "HG12": {'torsion': 60.0, 'tree': 'E', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 17, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.027, 'type': 'HC'},
            "INTX,KFORM": ['INT', '1'],
            "CG2": {'torsion': 60.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.085, 'type': 'CT'},
            "H3": {'torsion': -120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 7, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "H2": {'torsion': 120.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.312, 'type': 'H3'},
            "CG1": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 16, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.049, 'type': 'CT'},
            "NAMRES": 'ISOLEUCINE',
            "atNameList": ['N', 'H1', 'H2', 'H3', 'CA', 'HA', 'CB', 'HB', 'CG2', 'HG21', 'HG22', 'HG23', 'CG1', 'HG12',
                           'HG13', 'CD1', 'HD11', 'HD12', 'HD13', 'C', 'O'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HD11": {'torsion': 60.0, 'tree': 'E', 'NC': 10, 'NB': 16, 'NA': 19, 'I': 20, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.028, 'type': 'HC'},
            "HD12": {'torsion': 180.0, 'tree': 'E', 'NC': 10, 'NB': 16, 'NA': 19, 'I': 21, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.028, 'type': 'HC'},
            "HB": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.022, 'type': 'HC'},
            "CD1": {'torsion': 180.0, 'tree': '3', 'NC': 8, 'NB': 10, 'NA': 16, 'I': 19, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.085, 'type': 'CT'},
            "HA": {'torsion': 300.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 109.5, 'blen': 1.09,
                   'charge': 0.048, 'type': 'HC'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.263, 'type': 'N3'},
            "HD13": {'torsion': 300.0, 'tree': 'E', 'NC': 10, 'NB': 16, 'NA': 19, 'I': 22, 'angle': 109.5, 'blen': 1.09,
                     'charge': 0.028, 'type': 'HC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.151, 'type': 'CT'},
            "CB": {'torsion': 60.0, 'tree': '3', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 10, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.012, 'type': 'CT'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 23, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.616, 'type': 'C'},
            "impropTors": [['CA', '+M', 'C', 'O']],
            },
    "filename": 'allnt.in',
}
